USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 376 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot -37:sc= 0.0666 USER MOD Single : A 12 GLN : amide:sc= -0.379 K(o=-0.38,f=-1.5) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.331 K(o=0.33,f=-1.1) USER MOD Single : A 21 ASN : amide:sc= 0.00141 X(o=0.0014,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.48 K(o=-3.5,f=-6.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 35:sc= 0.573 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0895 X(o=-0.089,f=-0.41) USER MOD Single : A 46 THR OG1 : rot 87:sc= 0.913 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.353 X(o=0.35,f=-0.0086) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.463 3.081 0.235 1.00 0.00 N ATOM 95 CA THR A 9 -11.969 4.427 0.471 1.00 0.00 C ATOM 96 C THR A 9 -10.832 5.383 0.818 1.00 0.00 C ATOM 97 O THR A 9 -9.736 4.953 1.179 1.00 0.00 O ATOM 98 CB THR A 9 -13.002 4.415 1.600 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.426 3.935 2.801 1.00 0.00 O ATOM 100 CG2 THR A 9 -14.211 3.556 1.296 1.00 0.00 C ATOM 0 HA THR A 9 -12.445 4.775 -0.446 1.00 0.00 H new ATOM 0 HB THR A 9 -13.328 5.450 1.704 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.791 3.217 2.595 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.903 3.592 2.137 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.708 3.931 0.401 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.894 2.526 1.131 1.00 0.00 H new ATOM 108 N GLU A 10 -11.101 6.679 0.704 1.00 0.00 N ATOM 109 CA GLU A 10 -10.099 7.695 1.006 1.00 0.00 C ATOM 110 C GLU A 10 -9.638 7.593 2.457 1.00 0.00 C ATOM 111 O GLU A 10 -8.477 7.855 2.768 1.00 0.00 O ATOM 112 CB GLU A 10 -10.663 9.093 0.735 1.00 0.00 C ATOM 113 CG GLU A 10 -10.389 9.596 -0.673 1.00 0.00 C ATOM 114 CD GLU A 10 -10.848 11.026 -0.880 1.00 0.00 C ATOM 115 OE1 GLU A 10 -12.064 11.283 -0.752 1.00 0.00 O ATOM 116 OE2 GLU A 10 -9.992 11.889 -1.170 1.00 0.00 O ATOM 0 H GLU A 10 -12.003 7.050 0.405 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.239 7.524 0.358 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.740 9.081 0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.235 9.794 1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.321 9.528 -0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.893 8.949 -1.391 1.00 0.00 H new ATOM 123 N ASP A 11 -10.554 7.208 3.338 1.00 0.00 N ATOM 124 CA ASP A 11 -10.241 7.068 4.755 1.00 0.00 C ATOM 125 C ASP A 11 -9.234 5.946 4.983 1.00 0.00 C ATOM 126 O ASP A 11 -8.424 6.005 5.908 1.00 0.00 O ATOM 127 CB ASP A 11 -11.515 6.795 5.556 1.00 0.00 C ATOM 128 CG ASP A 11 -12.215 8.072 5.982 1.00 0.00 C ATOM 129 OD1 ASP A 11 -11.636 8.823 6.794 1.00 0.00 O ATOM 130 OD2 ASP A 11 -13.343 8.318 5.504 1.00 0.00 O ATOM 0 H ASP A 11 -11.520 6.987 3.096 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.798 8.004 5.097 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.197 6.193 4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.266 6.208 6.440 1.00 0.00 H new ATOM 135 N GLN A 12 -9.291 4.926 4.133 1.00 0.00 N ATOM 136 CA GLN A 12 -8.382 3.790 4.241 1.00 0.00 C ATOM 137 C GLN A 12 -7.000 4.145 3.701 1.00 0.00 C ATOM 138 O GLN A 12 -5.988 3.916 4.362 1.00 0.00 O ATOM 139 CB GLN A 12 -8.945 2.587 3.483 1.00 0.00 C ATOM 140 CG GLN A 12 -9.866 1.715 4.321 1.00 0.00 C ATOM 141 CD GLN A 12 -10.808 0.882 3.476 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.701 0.853 2.251 1.00 0.00 O ATOM 143 NE2 GLN A 12 -11.740 0.196 4.130 1.00 0.00 N ATOM 0 H GLN A 12 -9.956 4.862 3.362 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.285 3.533 5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.491 2.942 2.609 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.117 1.979 3.117 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.265 1.055 4.947 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.448 2.347 4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.793 0.249 5.147 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.402 -0.384 3.615 1.00 0.00 H new ATOM 152 N VAL A 13 -6.968 4.705 2.496 1.00 0.00 N ATOM 153 CA VAL A 13 -5.710 5.091 1.867 1.00 0.00 C ATOM 154 C VAL A 13 -4.964 6.118 2.713 1.00 0.00 C ATOM 155 O VAL A 13 -3.736 6.099 2.790 1.00 0.00 O ATOM 156 CB VAL A 13 -5.941 5.674 0.460 1.00 0.00 C ATOM 157 CG1 VAL A 13 -4.615 5.883 -0.256 1.00 0.00 C ATOM 158 CG2 VAL A 13 -6.855 4.766 -0.349 1.00 0.00 C ATOM 0 H VAL A 13 -7.798 4.901 1.936 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.108 4.186 1.784 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.428 6.644 0.563 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.798 6.295 -1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.998 6.575 0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.098 4.928 -0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.008 5.193 -1.340 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.398 3.781 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.816 4.672 0.157 1.00 0.00 H new ATOM 168 N GLU A 14 -5.716 7.014 3.346 1.00 0.00 N ATOM 169 CA GLU A 14 -5.125 8.049 4.187 1.00 0.00 C ATOM 170 C GLU A 14 -4.321 7.432 5.327 1.00 0.00 C ATOM 171 O GLU A 14 -3.227 7.895 5.650 1.00 0.00 O ATOM 172 CB GLU A 14 -6.217 8.960 4.753 1.00 0.00 C ATOM 173 CG GLU A 14 -6.680 10.031 3.778 1.00 0.00 C ATOM 174 CD GLU A 14 -6.595 11.428 4.360 1.00 0.00 C ATOM 175 OE1 GLU A 14 -5.575 11.739 5.010 1.00 0.00 O ATOM 176 OE2 GLU A 14 -7.548 12.211 4.165 1.00 0.00 O ATOM 0 H GLU A 14 -6.734 7.044 3.292 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.450 8.641 3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.073 8.351 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.845 9.440 5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.073 9.981 2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.709 9.827 3.482 1.00 0.00 H new ATOM 183 N ILE A 15 -4.869 6.383 5.932 1.00 0.00 N ATOM 184 CA ILE A 15 -4.203 5.703 7.035 1.00 0.00 C ATOM 185 C ILE A 15 -3.062 4.826 6.531 1.00 0.00 C ATOM 186 O ILE A 15 -2.010 4.734 7.162 1.00 0.00 O ATOM 187 CB ILE A 15 -5.189 4.833 7.838 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.435 5.641 8.206 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.516 4.286 9.089 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.617 4.783 8.598 1.00 0.00 C ATOM 0 H ILE A 15 -5.773 5.986 5.676 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.801 6.478 7.687 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.496 3.991 7.217 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.193 6.311 9.031 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.716 6.267 7.359 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.225 3.674 9.646 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.657 3.678 8.804 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.183 5.114 9.715 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.464 5.422 8.846 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.885 4.131 7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.355 4.176 9.465 1.00 0.00 H new ATOM 202 N LEU A 16 -3.278 4.183 5.388 1.00 0.00 N ATOM 203 CA LEU A 16 -2.267 3.313 4.798 1.00 0.00 C ATOM 204 C LEU A 16 -1.049 4.116 4.356 1.00 0.00 C ATOM 205 O LEU A 16 0.078 3.619 4.382 1.00 0.00 O ATOM 206 CB LEU A 16 -2.851 2.552 3.606 1.00 0.00 C ATOM 207 CG LEU A 16 -3.965 1.563 3.950 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.657 1.077 2.686 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.409 0.389 4.741 1.00 0.00 C ATOM 0 H LEU A 16 -4.144 4.248 4.852 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.952 2.598 5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.237 3.275 2.887 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.045 2.010 3.111 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.702 2.076 4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.447 0.374 2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.090 1.927 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.931 0.581 2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.216 -0.305 4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.652 -0.123 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.961 0.753 5.666 1.00 0.00 H new ATOM 221 N GLU A 17 -1.281 5.361 3.953 1.00 0.00 N ATOM 222 CA GLU A 17 -0.201 6.233 3.508 1.00 0.00 C ATOM 223 C GLU A 17 0.575 6.790 4.698 1.00 0.00 C ATOM 224 O GLU A 17 1.788 6.986 4.624 1.00 0.00 O ATOM 225 CB GLU A 17 -0.761 7.381 2.662 1.00 0.00 C ATOM 226 CG GLU A 17 -0.204 7.422 1.249 1.00 0.00 C ATOM 227 CD GLU A 17 -0.122 8.832 0.696 1.00 0.00 C ATOM 228 OE1 GLU A 17 0.218 9.754 1.467 1.00 0.00 O ATOM 229 OE2 GLU A 17 -0.398 9.014 -0.508 1.00 0.00 O ATOM 0 H GLU A 17 -2.207 5.788 3.926 1.00 0.00 H new ATOM 0 HA GLU A 17 0.483 5.643 2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.846 7.290 2.614 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.542 8.327 3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.790 6.974 1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.832 6.816 0.597 1.00 0.00 H new ATOM 236 N TYR A 18 -0.133 7.041 5.794 1.00 0.00 N ATOM 237 CA TYR A 18 0.489 7.574 7.001 1.00 0.00 C ATOM 238 C TYR A 18 1.468 6.567 7.597 1.00 0.00 C ATOM 239 O TYR A 18 2.461 6.947 8.219 1.00 0.00 O ATOM 240 CB TYR A 18 -0.579 7.937 8.034 1.00 0.00 C ATOM 241 CG TYR A 18 -0.026 8.632 9.258 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.117 10.014 9.290 1.00 0.00 C ATOM 243 CD2 TYR A 18 0.353 7.907 10.380 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.622 10.653 10.406 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.859 8.538 11.500 1.00 0.00 C ATOM 246 CZ TYR A 18 0.992 9.912 11.508 1.00 0.00 C ATOM 247 OH TYR A 18 1.495 10.544 12.621 1.00 0.00 O ATOM 0 H TYR A 18 -1.138 6.884 5.872 1.00 0.00 H new ATOM 0 HA TYR A 18 1.040 8.474 6.729 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.322 8.582 7.565 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.096 7.029 8.344 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.171 10.598 8.428 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.251 6.832 10.377 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.726 11.728 10.415 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.149 7.959 12.365 1.00 0.00 H new ATOM 0 HH TYR A 18 1.705 9.878 13.308 1.00 0.00 H new ATOM 257 N ASN A 19 1.184 5.283 7.404 1.00 0.00 N ATOM 258 CA ASN A 19 2.043 4.224 7.924 1.00 0.00 C ATOM 259 C ASN A 19 3.076 3.791 6.885 1.00 0.00 C ATOM 260 O ASN A 19 3.680 2.725 7.007 1.00 0.00 O ATOM 261 CB ASN A 19 1.200 3.021 8.349 1.00 0.00 C ATOM 262 CG ASN A 19 0.415 3.285 9.619 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.946 3.180 10.725 1.00 0.00 O ATOM 264 ND2 ASN A 19 -0.858 3.631 9.466 1.00 0.00 N ATOM 0 H ASN A 19 0.367 4.950 6.892 1.00 0.00 H new ATOM 0 HA ASN A 19 2.573 4.618 8.791 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.510 2.762 7.546 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.851 2.160 8.500 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.437 3.822 10.284 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.257 3.706 8.530 1.00 0.00 H new ATOM 271 N PHE A 20 3.277 4.621 5.864 1.00 0.00 N ATOM 272 CA PHE A 20 4.237 4.316 4.811 1.00 0.00 C ATOM 273 C PHE A 20 5.373 5.337 4.790 1.00 0.00 C ATOM 274 O PHE A 20 6.493 5.024 4.385 1.00 0.00 O ATOM 275 CB PHE A 20 3.538 4.289 3.450 1.00 0.00 C ATOM 276 CG PHE A 20 4.433 3.861 2.322 1.00 0.00 C ATOM 277 CD1 PHE A 20 5.113 2.655 2.379 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.594 4.665 1.205 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.937 2.259 1.342 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.416 4.274 0.166 1.00 0.00 C ATOM 281 CZ PHE A 20 6.088 3.070 0.234 1.00 0.00 C ATOM 0 H PHE A 20 2.788 5.508 5.745 1.00 0.00 H new ATOM 0 HA PHE A 20 4.662 3.334 5.017 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.685 3.612 3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.144 5.282 3.233 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.998 2.017 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.071 5.608 1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.462 1.317 1.398 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.533 4.910 -0.699 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.731 2.763 -0.578 1.00 0.00 H new ATOM 291 N ASN A 21 5.077 6.560 5.222 1.00 0.00 N ATOM 292 CA ASN A 21 6.074 7.623 5.245 1.00 0.00 C ATOM 293 C ASN A 21 6.271 8.169 6.657 1.00 0.00 C ATOM 294 O ASN A 21 7.386 8.515 7.047 1.00 0.00 O ATOM 295 CB ASN A 21 5.658 8.756 4.306 1.00 0.00 C ATOM 296 CG ASN A 21 5.461 8.282 2.879 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.397 8.276 2.079 1.00 0.00 O ATOM 298 ND2 ASN A 21 4.237 7.881 2.553 1.00 0.00 N ATOM 0 H ASN A 21 4.156 6.838 5.560 1.00 0.00 H new ATOM 0 HA ASN A 21 7.020 7.200 4.907 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.732 9.203 4.668 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.418 9.537 4.325 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.043 7.551 1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.491 7.903 3.248 1.00 0.00 H new ATOM 305 N LYS A 22 5.184 8.251 7.418 1.00 0.00 N ATOM 306 CA LYS A 22 5.245 8.763 8.783 1.00 0.00 C ATOM 307 C LYS A 22 5.386 7.631 9.799 1.00 0.00 C ATOM 308 O LYS A 22 5.032 7.790 10.966 1.00 0.00 O ATOM 309 CB LYS A 22 3.994 9.587 9.094 1.00 0.00 C ATOM 310 CG LYS A 22 3.917 10.892 8.319 1.00 0.00 C ATOM 311 CD LYS A 22 3.078 10.744 7.061 1.00 0.00 C ATOM 312 CE LYS A 22 2.888 12.078 6.354 1.00 0.00 C ATOM 313 NZ LYS A 22 1.451 12.368 6.093 1.00 0.00 N ATOM 0 H LYS A 22 4.252 7.970 7.113 1.00 0.00 H new ATOM 0 HA LYS A 22 6.127 9.399 8.860 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.110 8.989 8.871 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.969 9.806 10.161 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.489 11.668 8.953 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.922 11.217 8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.558 10.038 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.105 10.327 7.319 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.315 12.875 6.962 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.434 12.070 5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.364 13.285 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.050 11.621 5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.934 12.401 6.995 1.00 0.00 H new ATOM 327 N VAL A 23 5.907 6.492 9.352 1.00 0.00 N ATOM 328 CA VAL A 23 6.093 5.343 10.231 1.00 0.00 C ATOM 329 C VAL A 23 7.195 4.426 9.708 1.00 0.00 C ATOM 330 O VAL A 23 8.273 4.336 10.296 1.00 0.00 O ATOM 331 CB VAL A 23 4.790 4.533 10.386 1.00 0.00 C ATOM 332 CG1 VAL A 23 4.989 3.371 11.347 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.656 5.432 10.856 1.00 0.00 C ATOM 0 H VAL A 23 6.207 6.341 8.389 1.00 0.00 H new ATOM 0 HA VAL A 23 6.382 5.734 11.207 1.00 0.00 H new ATOM 0 HB VAL A 23 4.523 4.125 9.411 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.057 2.813 11.441 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.769 2.712 10.965 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.284 3.753 12.324 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.744 4.844 10.960 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.916 5.872 11.819 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.494 6.225 10.126 1.00 0.00 H new ATOM 343 N ASN A 24 6.917 3.744 8.601 1.00 0.00 N ATOM 344 CA ASN A 24 7.887 2.833 8.003 1.00 0.00 C ATOM 345 C ASN A 24 7.353 2.249 6.700 1.00 0.00 C ATOM 346 O ASN A 24 6.182 2.421 6.364 1.00 0.00 O ATOM 347 CB ASN A 24 8.226 1.704 8.978 1.00 0.00 C ATOM 348 CG ASN A 24 6.991 0.970 9.464 1.00 0.00 C ATOM 349 OD1 ASN A 24 6.088 0.667 8.684 1.00 0.00 O ATOM 350 ND2 ASN A 24 6.946 0.681 10.759 1.00 0.00 N ATOM 0 H ASN A 24 6.030 3.805 8.101 1.00 0.00 H new ATOM 0 HA ASN A 24 8.792 3.399 7.783 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.898 0.997 8.491 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.761 2.115 9.834 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.140 0.189 11.144 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.717 0.951 11.369 1.00 0.00 H new ATOM 357 N LYS A 25 8.221 1.558 5.968 1.00 0.00 N ATOM 358 CA LYS A 25 7.838 0.949 4.700 1.00 0.00 C ATOM 359 C LYS A 25 7.697 -0.564 4.844 1.00 0.00 C ATOM 360 O LYS A 25 6.770 -1.166 4.303 1.00 0.00 O ATOM 361 CB LYS A 25 8.870 1.276 3.620 1.00 0.00 C ATOM 362 CG LYS A 25 8.763 2.695 3.087 1.00 0.00 C ATOM 363 CD LYS A 25 9.387 3.698 4.043 1.00 0.00 C ATOM 364 CE LYS A 25 9.951 4.898 3.302 1.00 0.00 C ATOM 365 NZ LYS A 25 10.228 6.039 4.219 1.00 0.00 N ATOM 0 H LYS A 25 9.195 1.406 6.232 1.00 0.00 H new ATOM 0 HA LYS A 25 6.872 1.360 4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.870 1.124 4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.752 0.576 2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.257 2.759 2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.715 2.947 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.638 4.032 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.181 3.214 4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.871 4.610 2.793 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.246 5.214 2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.612 6.837 3.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.346 6.331 4.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.920 5.746 4.938 1.00 0.00 H new ATOM 379 N HIS A 26 8.625 -1.171 5.577 1.00 0.00 N ATOM 380 CA HIS A 26 8.605 -2.613 5.795 1.00 0.00 C ATOM 381 C HIS A 26 8.444 -2.939 7.278 1.00 0.00 C ATOM 382 O HIS A 26 9.380 -3.411 7.924 1.00 0.00 O ATOM 383 CB HIS A 26 9.889 -3.248 5.255 1.00 0.00 C ATOM 384 CG HIS A 26 9.770 -3.728 3.842 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.504 -5.041 3.513 1.00 0.00 N ATOM 386 CD2 HIS A 26 9.883 -3.064 2.667 1.00 0.00 C ATOM 387 CE1 HIS A 26 9.460 -5.163 2.198 1.00 0.00 C ATOM 388 NE2 HIS A 26 9.686 -3.978 1.662 1.00 0.00 N ATOM 0 H HIS A 26 9.400 -0.687 6.030 1.00 0.00 H new ATOM 0 HA HIS A 26 7.750 -3.025 5.258 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.698 -2.520 5.316 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.166 -4.087 5.893 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.363 -5.799 4.181 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.090 -2.011 2.544 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.271 -6.077 1.654 1.00 0.00 H new ATOM 397 N PRO A 27 7.248 -2.689 7.839 1.00 0.00 N ATOM 398 CA PRO A 27 6.969 -2.959 9.253 1.00 0.00 C ATOM 399 C PRO A 27 6.894 -4.452 9.553 1.00 0.00 C ATOM 400 O PRO A 27 7.182 -5.284 8.693 1.00 0.00 O ATOM 401 CB PRO A 27 5.606 -2.300 9.477 1.00 0.00 C ATOM 402 CG PRO A 27 4.962 -2.295 8.134 1.00 0.00 C ATOM 403 CD PRO A 27 6.078 -2.127 7.140 1.00 0.00 C ATOM 0 HA PRO A 27 7.755 -2.577 9.904 1.00 0.00 H new ATOM 0 HB2 PRO A 27 5.010 -2.858 10.199 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.715 -1.288 9.868 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.419 -3.224 7.958 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.240 -1.483 8.051 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.872 -2.659 6.211 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.230 -1.079 6.881 1.00 0.00 H new ATOM 411 N ASP A 28 6.506 -4.784 10.780 1.00 0.00 N ATOM 412 CA ASP A 28 6.393 -6.178 11.195 1.00 0.00 C ATOM 413 C ASP A 28 4.931 -6.615 11.236 1.00 0.00 C ATOM 414 O ASP A 28 4.025 -5.787 11.136 1.00 0.00 O ATOM 415 CB ASP A 28 7.036 -6.378 12.571 1.00 0.00 C ATOM 416 CG ASP A 28 8.350 -5.634 12.714 1.00 0.00 C ATOM 417 OD1 ASP A 28 9.140 -5.632 11.746 1.00 0.00 O ATOM 418 OD2 ASP A 28 8.589 -5.052 13.793 1.00 0.00 O ATOM 0 H ASP A 28 6.265 -4.107 11.504 1.00 0.00 H new ATOM 0 HA ASP A 28 6.918 -6.793 10.464 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.345 -6.040 13.343 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.205 -7.442 12.738 1.00 0.00 H new ATOM 423 N PRO A 29 4.678 -7.927 11.382 1.00 0.00 N ATOM 424 CA PRO A 29 3.317 -8.469 11.433 1.00 0.00 C ATOM 425 C PRO A 29 2.496 -7.861 12.565 1.00 0.00 C ATOM 426 O PRO A 29 1.277 -7.729 12.460 1.00 0.00 O ATOM 427 CB PRO A 29 3.530 -9.968 11.671 1.00 0.00 C ATOM 428 CG PRO A 29 4.922 -10.236 11.212 1.00 0.00 C ATOM 429 CD PRO A 29 5.697 -8.985 11.507 1.00 0.00 C ATOM 0 HA PRO A 29 2.759 -8.248 10.523 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.405 -10.222 12.724 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.808 -10.563 11.112 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.348 -11.092 11.735 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.945 -10.468 10.147 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.135 -9.007 12.505 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.516 -8.842 10.802 1.00 0.00 H new ATOM 437 N THR A 30 3.173 -7.493 13.648 1.00 0.00 N ATOM 438 CA THR A 30 2.509 -6.898 14.800 1.00 0.00 C ATOM 439 C THR A 30 2.024 -5.488 14.479 1.00 0.00 C ATOM 440 O THR A 30 0.930 -5.091 14.880 1.00 0.00 O ATOM 441 CB THR A 30 3.457 -6.864 16.000 1.00 0.00 C ATOM 442 OG1 THR A 30 4.123 -8.105 16.148 1.00 0.00 O ATOM 443 CG2 THR A 30 2.757 -6.559 17.307 1.00 0.00 C ATOM 0 H THR A 30 4.182 -7.597 13.751 1.00 0.00 H new ATOM 0 HA THR A 30 1.644 -7.513 15.048 1.00 0.00 H new ATOM 0 HB THR A 30 4.162 -6.060 15.788 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.726 -8.063 16.919 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.486 -6.550 18.117 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.274 -5.584 17.242 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.005 -7.323 17.504 1.00 0.00 H new ATOM 451 N THR A 31 2.846 -4.737 13.755 1.00 0.00 N ATOM 452 CA THR A 31 2.502 -3.370 13.379 1.00 0.00 C ATOM 453 C THR A 31 1.460 -3.357 12.265 1.00 0.00 C ATOM 454 O THR A 31 0.609 -2.470 12.207 1.00 0.00 O ATOM 455 CB THR A 31 3.754 -2.613 12.931 1.00 0.00 C ATOM 456 OG1 THR A 31 4.742 -2.635 13.947 1.00 0.00 O ATOM 457 CG2 THR A 31 3.485 -1.165 12.583 1.00 0.00 C ATOM 0 H THR A 31 3.755 -5.051 13.416 1.00 0.00 H new ATOM 0 HA THR A 31 2.078 -2.875 14.253 1.00 0.00 H new ATOM 0 HB THR A 31 4.098 -3.127 12.034 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.536 -2.148 13.642 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.414 -0.687 12.274 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.762 -1.115 11.769 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.085 -0.649 13.456 1.00 0.00 H new ATOM 465 N LEU A 32 1.534 -4.348 11.381 1.00 0.00 N ATOM 466 CA LEU A 32 0.598 -4.451 10.269 1.00 0.00 C ATOM 467 C LEU A 32 -0.830 -4.633 10.774 1.00 0.00 C ATOM 468 O LEU A 32 -1.784 -4.163 10.154 1.00 0.00 O ATOM 469 CB LEU A 32 0.982 -5.619 9.358 1.00 0.00 C ATOM 470 CG LEU A 32 0.750 -5.379 7.866 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.680 -4.293 7.348 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.947 -6.669 7.084 1.00 0.00 C ATOM 0 H LEU A 32 2.233 -5.090 11.414 1.00 0.00 H new ATOM 0 HA LEU A 32 0.647 -3.523 9.699 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.036 -5.850 9.514 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.414 -6.499 9.662 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.278 -5.044 7.726 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.500 -4.137 6.284 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.492 -3.365 7.888 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.715 -4.598 7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.778 -6.481 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.964 -7.032 7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.240 -7.420 7.436 1.00 0.00 H new ATOM 484 N CYS A 33 -0.970 -5.318 11.905 1.00 0.00 N ATOM 485 CA CYS A 33 -2.281 -5.563 12.494 1.00 0.00 C ATOM 486 C CYS A 33 -2.905 -4.262 12.990 1.00 0.00 C ATOM 487 O CYS A 33 -4.125 -4.102 12.979 1.00 0.00 O ATOM 488 CB CYS A 33 -2.168 -6.561 13.647 1.00 0.00 C ATOM 489 SG CYS A 33 -3.571 -7.693 13.785 1.00 0.00 S ATOM 0 H CYS A 33 -0.191 -5.713 12.432 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.926 -5.984 11.722 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.256 -7.144 13.520 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.067 -6.010 14.582 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.020 -7.975 12.598 1.00 0.00 H new ATOM 495 N LEU A 34 -2.058 -3.335 13.427 1.00 0.00 N ATOM 496 CA LEU A 34 -2.526 -2.048 13.928 1.00 0.00 C ATOM 497 C LEU A 34 -3.011 -1.162 12.785 1.00 0.00 C ATOM 498 O LEU A 34 -3.913 -0.344 12.961 1.00 0.00 O ATOM 499 CB LEU A 34 -1.408 -1.340 14.698 1.00 0.00 C ATOM 500 CG LEU A 34 -0.675 -2.210 15.719 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.685 -1.613 16.050 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.510 -2.367 16.981 1.00 0.00 C ATOM 0 H LEU A 34 -1.045 -3.451 13.444 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.363 -2.231 14.602 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.681 -0.956 13.982 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.832 -0.479 15.215 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.520 -3.197 15.283 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.193 -2.246 16.778 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.286 -1.551 15.143 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.552 -0.615 16.467 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.973 -2.989 17.697 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.695 -1.386 17.419 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.461 -2.838 16.732 1.00 0.00 H new ATOM 514 N ILE A 35 -2.403 -1.330 11.614 1.00 0.00 N ATOM 515 CA ILE A 35 -2.773 -0.544 10.443 1.00 0.00 C ATOM 516 C ILE A 35 -4.086 -1.035 9.843 1.00 0.00 C ATOM 517 O ILE A 35 -4.900 -0.240 9.372 1.00 0.00 O ATOM 518 CB ILE A 35 -1.676 -0.598 9.362 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.309 -0.284 9.974 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.994 0.375 8.236 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.852 -0.647 9.074 1.00 0.00 C ATOM 0 H ILE A 35 -1.653 -2.002 11.452 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.893 0.486 10.778 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.644 -1.606 8.948 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.259 0.780 10.207 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.210 -0.822 10.917 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.210 0.325 7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.950 0.110 7.785 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.050 1.388 8.635 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.789 -0.397 9.571 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.827 -1.716 8.861 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.777 -0.090 8.140 1.00 0.00 H new ATOM 533 N ALA A 36 -4.288 -2.349 9.865 1.00 0.00 N ATOM 534 CA ALA A 36 -5.503 -2.943 9.324 1.00 0.00 C ATOM 535 C ALA A 36 -6.708 -2.629 10.205 1.00 0.00 C ATOM 536 O ALA A 36 -7.802 -2.367 9.706 1.00 0.00 O ATOM 537 CB ALA A 36 -5.332 -4.448 9.175 1.00 0.00 C ATOM 0 H ALA A 36 -3.626 -3.021 10.252 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.684 -2.509 8.340 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.247 -4.880 8.770 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.503 -4.655 8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.124 -4.889 10.150 1.00 0.00 H new ATOM 543 N ALA A 37 -6.499 -2.659 11.516 1.00 0.00 N ATOM 544 CA ALA A 37 -7.569 -2.377 12.466 1.00 0.00 C ATOM 545 C ALA A 37 -7.938 -0.898 12.455 1.00 0.00 C ATOM 546 O ALA A 37 -9.096 -0.535 12.662 1.00 0.00 O ATOM 547 CB ALA A 37 -7.158 -2.810 13.866 1.00 0.00 C ATOM 0 H ALA A 37 -5.599 -2.876 11.945 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.449 -2.946 12.164 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.966 -2.594 14.565 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.951 -3.880 13.870 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.262 -2.266 14.167 1.00 0.00 H new ATOM 553 N GLU A 38 -6.945 -0.047 12.215 1.00 0.00 N ATOM 554 CA GLU A 38 -7.167 1.393 12.179 1.00 0.00 C ATOM 555 C GLU A 38 -8.146 1.767 11.069 1.00 0.00 C ATOM 556 O GLU A 38 -9.171 2.400 11.321 1.00 0.00 O ATOM 557 CB GLU A 38 -5.840 2.129 11.975 1.00 0.00 C ATOM 558 CG GLU A 38 -5.705 3.385 12.818 1.00 0.00 C ATOM 559 CD GLU A 38 -4.259 3.764 13.073 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.447 3.675 12.129 1.00 0.00 O ATOM 561 OE2 GLU A 38 -3.939 4.149 14.218 1.00 0.00 O ATOM 0 H GLU A 38 -5.980 -0.330 12.043 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.599 1.693 13.134 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.019 1.453 12.212 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.740 2.395 10.923 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.210 4.211 12.317 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.211 3.234 13.772 1.00 0.00 H new ATOM 568 N ALA A 39 -7.822 1.370 9.843 1.00 0.00 N ATOM 569 CA ALA A 39 -8.673 1.664 8.696 1.00 0.00 C ATOM 570 C ALA A 39 -9.915 0.779 8.694 1.00 0.00 C ATOM 571 O ALA A 39 -11.038 1.267 8.556 1.00 0.00 O ATOM 572 CB ALA A 39 -7.894 1.486 7.401 1.00 0.00 C ATOM 0 H ALA A 39 -6.977 0.844 9.618 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.998 2.702 8.772 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.542 1.709 6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.041 2.164 7.394 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.541 0.457 7.327 1.00 0.00 H new ATOM 578 N GLY A 40 -9.707 -0.524 8.848 1.00 0.00 N ATOM 579 CA GLY A 40 -10.820 -1.457 8.861 1.00 0.00 C ATOM 580 C GLY A 40 -10.642 -2.587 7.867 1.00 0.00 C ATOM 581 O GLY A 40 -11.590 -2.983 7.189 1.00 0.00 O ATOM 0 H GLY A 40 -8.788 -0.951 8.964 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.930 -1.873 9.863 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.742 -0.921 8.635 1.00 0.00 H new ATOM 585 N LEU A 41 -9.422 -3.108 7.778 1.00 0.00 N ATOM 586 CA LEU A 41 -9.120 -4.199 6.859 1.00 0.00 C ATOM 587 C LEU A 41 -8.349 -5.308 7.567 1.00 0.00 C ATOM 588 O LEU A 41 -8.224 -5.306 8.792 1.00 0.00 O ATOM 589 CB LEU A 41 -8.312 -3.682 5.667 1.00 0.00 C ATOM 590 CG LEU A 41 -8.833 -2.385 5.046 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.678 -1.526 4.553 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.796 -2.690 3.909 1.00 0.00 C ATOM 0 H LEU A 41 -8.626 -2.792 8.332 1.00 0.00 H new ATOM 0 HA LEU A 41 -10.064 -4.609 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.282 -3.526 5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.294 -4.454 4.898 1.00 0.00 H new ATOM 0 HG LEU A 41 -9.371 -1.827 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.069 -0.608 4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.025 -1.279 5.390 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.112 -2.075 3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.157 -1.756 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.282 -3.269 3.142 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.640 -3.264 4.291 1.00 0.00 H new ATOM 604 N THR A 42 -7.834 -6.253 6.789 1.00 0.00 N ATOM 605 CA THR A 42 -7.074 -7.369 7.341 1.00 0.00 C ATOM 606 C THR A 42 -5.591 -7.227 7.018 1.00 0.00 C ATOM 607 O THR A 42 -5.212 -6.510 6.094 1.00 0.00 O ATOM 608 CB THR A 42 -7.603 -8.695 6.792 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.673 -8.660 5.378 1.00 0.00 O ATOM 610 CG2 THR A 42 -8.979 -9.051 7.311 1.00 0.00 C ATOM 0 H THR A 42 -7.929 -6.269 5.774 1.00 0.00 H new ATOM 0 HA THR A 42 -7.195 -7.359 8.424 1.00 0.00 H new ATOM 0 HB THR A 42 -6.897 -9.451 7.134 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.012 -9.517 5.046 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.295 -10.002 6.883 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.948 -9.135 8.397 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.687 -8.273 7.027 1.00 0.00 H new ATOM 618 N GLU A 43 -4.755 -7.916 7.788 1.00 0.00 N ATOM 619 CA GLU A 43 -3.311 -7.869 7.585 1.00 0.00 C ATOM 620 C GLU A 43 -2.945 -8.308 6.170 1.00 0.00 C ATOM 621 O GLU A 43 -1.955 -7.844 5.604 1.00 0.00 O ATOM 622 CB GLU A 43 -2.601 -8.757 8.608 1.00 0.00 C ATOM 623 CG GLU A 43 -2.897 -8.381 10.050 1.00 0.00 C ATOM 624 CD GLU A 43 -3.315 -9.572 10.891 1.00 0.00 C ATOM 625 OE1 GLU A 43 -2.611 -10.604 10.851 1.00 0.00 O ATOM 626 OE2 GLU A 43 -4.346 -9.474 11.589 1.00 0.00 O ATOM 0 H GLU A 43 -5.053 -8.514 8.559 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.984 -6.838 7.721 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.896 -9.793 8.444 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.525 -8.701 8.440 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.012 -7.923 10.491 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.688 -7.631 10.071 1.00 0.00 H new ATOM 633 N GLU A 44 -3.748 -9.204 5.608 1.00 0.00 N ATOM 634 CA GLU A 44 -3.508 -9.705 4.260 1.00 0.00 C ATOM 635 C GLU A 44 -3.628 -8.584 3.232 1.00 0.00 C ATOM 636 O GLU A 44 -2.711 -8.349 2.445 1.00 0.00 O ATOM 637 CB GLU A 44 -4.495 -10.825 3.926 1.00 0.00 C ATOM 638 CG GLU A 44 -4.290 -11.426 2.545 1.00 0.00 C ATOM 639 CD GLU A 44 -4.373 -12.940 2.549 1.00 0.00 C ATOM 640 OE1 GLU A 44 -5.440 -13.476 2.915 1.00 0.00 O ATOM 641 OE2 GLU A 44 -3.370 -13.591 2.186 1.00 0.00 O ATOM 0 H GLU A 44 -4.570 -9.598 6.065 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.493 -10.101 4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.403 -11.613 4.673 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.511 -10.436 3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.041 -11.027 1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.317 -11.120 2.161 1.00 0.00 H new ATOM 648 N GLN A 45 -4.763 -7.893 3.248 1.00 0.00 N ATOM 649 CA GLN A 45 -5.003 -6.795 2.318 1.00 0.00 C ATOM 650 C GLN A 45 -4.004 -5.665 2.543 1.00 0.00 C ATOM 651 O GLN A 45 -3.462 -5.104 1.591 1.00 0.00 O ATOM 652 CB GLN A 45 -6.431 -6.269 2.476 1.00 0.00 C ATOM 653 CG GLN A 45 -7.468 -7.094 1.732 1.00 0.00 C ATOM 654 CD GLN A 45 -8.513 -6.236 1.046 1.00 0.00 C ATOM 655 OE1 GLN A 45 -8.187 -5.239 0.401 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.776 -6.620 1.182 1.00 0.00 N ATOM 0 H GLN A 45 -5.531 -8.074 3.894 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.873 -7.174 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.687 -6.249 3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.472 -5.240 2.118 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.968 -7.715 0.989 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.960 -7.769 2.432 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.000 -7.453 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.523 -6.082 0.743 1.00 0.00 H new ATOM 665 N THR A 46 -3.767 -5.335 3.809 1.00 0.00 N ATOM 666 CA THR A 46 -2.833 -4.271 4.159 1.00 0.00 C ATOM 667 C THR A 46 -1.430 -4.591 3.655 1.00 0.00 C ATOM 668 O THR A 46 -0.708 -3.706 3.196 1.00 0.00 O ATOM 669 CB THR A 46 -2.808 -4.064 5.674 1.00 0.00 C ATOM 670 OG1 THR A 46 -4.122 -4.083 6.204 1.00 0.00 O ATOM 671 CG2 THR A 46 -2.163 -2.759 6.089 1.00 0.00 C ATOM 0 H THR A 46 -4.209 -5.789 4.609 1.00 0.00 H new ATOM 0 HA THR A 46 -3.171 -3.353 3.679 1.00 0.00 H new ATOM 0 HB THR A 46 -2.211 -4.886 6.069 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.378 -5.006 6.411 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.178 -2.675 7.176 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.132 -2.735 5.737 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.714 -1.926 5.653 1.00 0.00 H new ATOM 679 N GLN A 47 -1.049 -5.861 3.743 1.00 0.00 N ATOM 680 CA GLN A 47 0.268 -6.298 3.297 1.00 0.00 C ATOM 681 C GLN A 47 0.456 -6.023 1.808 1.00 0.00 C ATOM 682 O GLN A 47 1.531 -5.609 1.373 1.00 0.00 O ATOM 683 CB GLN A 47 0.458 -7.789 3.580 1.00 0.00 C ATOM 684 CG GLN A 47 1.914 -8.224 3.599 1.00 0.00 C ATOM 685 CD GLN A 47 2.146 -9.447 4.463 1.00 0.00 C ATOM 686 OE1 GLN A 47 2.822 -9.378 5.489 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.586 -10.578 4.050 1.00 0.00 N ATOM 0 H GLN A 47 -1.635 -6.606 4.120 1.00 0.00 H new ATOM 0 HA GLN A 47 1.018 -5.733 3.851 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.003 -8.029 4.541 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.075 -8.365 2.823 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.239 -8.436 2.581 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.530 -7.403 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.033 -10.590 3.193 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.709 -11.435 4.590 1.00 0.00 H new ATOM 696 N LYS A 48 -0.597 -6.256 1.031 1.00 0.00 N ATOM 697 CA LYS A 48 -0.548 -6.034 -0.410 1.00 0.00 C ATOM 698 C LYS A 48 -0.373 -4.552 -0.726 1.00 0.00 C ATOM 699 O LYS A 48 0.291 -4.189 -1.696 1.00 0.00 O ATOM 700 CB LYS A 48 -1.821 -6.563 -1.072 1.00 0.00 C ATOM 701 CG LYS A 48 -2.123 -8.015 -0.738 1.00 0.00 C ATOM 702 CD LYS A 48 -1.200 -8.961 -1.488 1.00 0.00 C ATOM 703 CE LYS A 48 -1.436 -10.407 -1.082 1.00 0.00 C ATOM 704 NZ LYS A 48 -0.436 -10.873 -0.081 1.00 0.00 N ATOM 0 H LYS A 48 -1.494 -6.598 1.375 1.00 0.00 H new ATOM 0 HA LYS A 48 0.311 -6.575 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.664 -5.945 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.728 -6.459 -2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.014 -8.173 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.159 -8.240 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.359 -8.852 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.162 -8.691 -1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.439 -10.509 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.390 -11.044 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.631 -11.863 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.520 -10.800 -0.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.497 -10.281 0.772 1.00 0.00 H new ATOM 718 N TRP A 49 -0.975 -3.701 0.099 1.00 0.00 N ATOM 719 CA TRP A 49 -0.885 -2.258 -0.093 1.00 0.00 C ATOM 720 C TRP A 49 0.558 -1.782 0.032 1.00 0.00 C ATOM 721 O TRP A 49 1.026 -0.969 -0.765 1.00 0.00 O ATOM 722 CB TRP A 49 -1.765 -1.532 0.926 1.00 0.00 C ATOM 723 CG TRP A 49 -2.032 -0.102 0.568 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.152 0.396 -0.032 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.162 1.014 0.788 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.032 1.755 -0.200 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.820 2.158 0.296 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.108 1.158 1.355 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.248 3.427 0.354 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.673 2.418 1.410 1.00 0.00 C ATOM 731 CH2 TRP A 49 -0.004 3.538 0.913 1.00 0.00 C ATOM 0 H TRP A 49 -1.530 -3.986 0.906 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.238 -2.027 -1.098 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.714 -2.060 1.017 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.284 -1.571 1.903 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.007 -0.192 -0.331 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.731 2.364 -0.625 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.638 0.300 1.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.768 4.293 -0.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.654 2.541 1.844 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.465 4.509 0.972 1.00 0.00 H new ATOM 742 N PHE A 50 1.259 -2.291 1.040 1.00 0.00 N ATOM 743 CA PHE A 50 2.650 -1.917 1.271 1.00 0.00 C ATOM 744 C PHE A 50 3.553 -2.486 0.181 1.00 0.00 C ATOM 745 O PHE A 50 4.569 -1.887 -0.172 1.00 0.00 O ATOM 746 CB PHE A 50 3.112 -2.411 2.642 1.00 0.00 C ATOM 747 CG PHE A 50 2.856 -1.430 3.751 1.00 0.00 C ATOM 748 CD1 PHE A 50 3.743 -0.396 3.996 1.00 0.00 C ATOM 749 CD2 PHE A 50 1.727 -1.545 4.547 1.00 0.00 C ATOM 750 CE1 PHE A 50 3.509 0.508 5.016 1.00 0.00 C ATOM 751 CE2 PHE A 50 1.488 -0.644 5.568 1.00 0.00 C ATOM 752 CZ PHE A 50 2.381 0.384 5.802 1.00 0.00 C ATOM 0 H PHE A 50 0.887 -2.964 1.710 1.00 0.00 H new ATOM 0 HA PHE A 50 2.718 -0.829 1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.604 -3.348 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.179 -2.629 2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.627 -0.294 3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.026 -2.347 4.368 1.00 0.00 H new ATOM 0 HE1 PHE A 50 4.208 1.311 5.198 1.00 0.00 H new ATOM 0 HE2 PHE A 50 0.605 -0.744 6.182 1.00 0.00 H new ATOM 0 HZ PHE A 50 2.197 1.090 6.599 1.00 0.00 H new ATOM 762 N LYS A 51 3.177 -3.645 -0.347 1.00 0.00 N ATOM 763 CA LYS A 51 3.953 -4.296 -1.396 1.00 0.00 C ATOM 764 C LYS A 51 3.742 -3.604 -2.738 1.00 0.00 C ATOM 765 O LYS A 51 4.693 -3.370 -3.484 1.00 0.00 O ATOM 766 CB LYS A 51 3.567 -5.772 -1.505 1.00 0.00 C ATOM 767 CG LYS A 51 4.360 -6.533 -2.555 1.00 0.00 C ATOM 768 CD LYS A 51 3.594 -6.636 -3.864 1.00 0.00 C ATOM 769 CE LYS A 51 4.313 -7.530 -4.861 1.00 0.00 C ATOM 770 NZ LYS A 51 3.364 -8.198 -5.794 1.00 0.00 N ATOM 0 H LYS A 51 2.339 -4.154 -0.066 1.00 0.00 H new ATOM 0 HA LYS A 51 5.008 -4.222 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.712 -6.249 -0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.505 -5.845 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.312 -6.032 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.589 -7.533 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.596 -7.031 -3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.466 -5.641 -4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.026 -6.936 -5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.886 -8.286 -4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.894 -8.798 -6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.699 -8.785 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.835 -7.478 -6.326 1.00 0.00 H new ATOM 784 N GLN A 52 2.489 -3.278 -3.040 1.00 0.00 N ATOM 785 CA GLN A 52 2.152 -2.612 -4.292 1.00 0.00 C ATOM 786 C GLN A 52 2.603 -1.155 -4.272 1.00 0.00 C ATOM 787 O GLN A 52 3.164 -0.655 -5.248 1.00 0.00 O ATOM 788 CB GLN A 52 0.646 -2.688 -4.546 1.00 0.00 C ATOM 789 CG GLN A 52 0.223 -3.921 -5.329 1.00 0.00 C ATOM 790 CD GLN A 52 -1.248 -4.244 -5.155 1.00 0.00 C ATOM 791 OE1 GLN A 52 -2.001 -4.307 -6.127 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.665 -4.453 -3.911 1.00 0.00 N ATOM 0 H GLN A 52 1.690 -3.465 -2.434 1.00 0.00 H new ATOM 0 HA GLN A 52 2.675 -3.125 -5.099 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.124 -2.678 -3.589 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.332 -1.797 -5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.435 -3.766 -6.387 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.820 -4.774 -5.006 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.006 -4.391 -3.135 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.644 -4.676 -3.732 1.00 0.00 H new ATOM 801 N ARG A 53 2.355 -0.479 -3.156 1.00 0.00 N ATOM 802 CA ARG A 53 2.736 0.921 -3.007 1.00 0.00 C ATOM 803 C ARG A 53 4.244 1.093 -3.152 1.00 0.00 C ATOM 804 O ARG A 53 4.719 2.121 -3.635 1.00 0.00 O ATOM 805 CB ARG A 53 2.277 1.455 -1.649 1.00 0.00 C ATOM 806 CG ARG A 53 2.345 2.969 -1.538 1.00 0.00 C ATOM 807 CD ARG A 53 1.190 3.633 -2.269 1.00 0.00 C ATOM 808 NE ARG A 53 1.458 5.043 -2.549 1.00 0.00 N ATOM 809 CZ ARG A 53 0.516 5.928 -2.865 1.00 0.00 C ATOM 810 NH1 ARG A 53 -0.757 5.555 -2.943 1.00 0.00 N ATOM 811 NH2 ARG A 53 0.845 7.190 -3.104 1.00 0.00 N ATOM 0 H ARG A 53 1.891 -0.878 -2.340 1.00 0.00 H new ATOM 0 HA ARG A 53 2.247 1.491 -3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.252 1.131 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.894 1.013 -0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.327 3.259 -0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.290 3.323 -1.950 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.003 3.107 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.284 3.548 -1.669 1.00 0.00 H new ATOM 0 HE ARG A 53 2.424 5.367 -2.499 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.017 4.586 -2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.475 6.238 -3.186 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.820 7.483 -3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.123 7.868 -3.346 1.00 0.00 H new ATOM 825 N LEU A 54 4.993 0.078 -2.731 1.00 0.00 N ATOM 826 CA LEU A 54 6.448 0.117 -2.814 1.00 0.00 C ATOM 827 C LEU A 54 6.910 0.214 -4.266 1.00 0.00 C ATOM 828 O LEU A 54 7.957 0.792 -4.557 1.00 0.00 O ATOM 829 CB LEU A 54 7.050 -1.127 -2.158 1.00 0.00 C ATOM 830 CG LEU A 54 7.230 -1.037 -0.642 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.329 -2.426 -0.032 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.463 -0.213 -0.301 1.00 0.00 C ATOM 0 H LEU A 54 4.616 -0.781 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 54 6.793 1.004 -2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.412 -1.982 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.021 -1.325 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 54 6.356 -0.540 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.457 -2.341 1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.417 -2.984 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.184 -2.951 -0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.576 -0.159 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.346 -0.682 -0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.351 0.793 -0.705 1.00 0.00 H new ATOM 844 N ALA A 55 6.121 -0.353 -5.173 1.00 0.00 N ATOM 845 CA ALA A 55 6.449 -0.329 -6.593 1.00 0.00 C ATOM 846 C ALA A 55 6.579 1.101 -7.103 1.00 0.00 C ATOM 847 O ALA A 55 7.447 1.402 -7.922 1.00 0.00 O ATOM 848 CB ALA A 55 5.393 -1.083 -7.390 1.00 0.00 C ATOM 0 H ALA A 55 5.250 -0.835 -4.949 1.00 0.00 H new ATOM 0 HA ALA A 55 7.412 -0.822 -6.727 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.650 -1.058 -8.449 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.352 -2.118 -7.051 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.421 -0.614 -7.241 1.00 0.00 H new